{"title":"Optimal designs for mixture choice experiments by simulated annealing","authors":"Yicheng Mao , Roselinde Kessels","doi":"10.1016/j.chemolab.2024.105305","DOIUrl":null,"url":null,"abstract":"<div><div>Mixture choice experiments investigate people’s preferences for products composed of different ingredients. To ensure the quality of the experimental design, many researchers use Bayesian optimal design methods. Efficient search algorithms are essential for obtaining such designs. Yet, research in the field of mixture choice experiments is not extensive. Our paper pioneers the use of a simulated annealing (SA) algorithm to construct Bayesian optimal designs for mixture choice experiments. Our SA algorithm not only accepts better solutions, but also has a certain probability of accepting inferior solutions. This approach effectively prevents rapid convergence, enabling broader exploration of the solution space. Although our SA algorithm may start more slowly than the widely used mixture coordinate-exchange method, it generally produces higher-quality mixture choice designs after a reasonable runtime. We demonstrate the superior performance of our SA algorithm through extensive computational experiments and a real-life example.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"257 ","pages":"Article 105305"},"PeriodicalIF":3.7000,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743924002454","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
引用次数: 0
Abstract
Mixture choice experiments investigate people’s preferences for products composed of different ingredients. To ensure the quality of the experimental design, many researchers use Bayesian optimal design methods. Efficient search algorithms are essential for obtaining such designs. Yet, research in the field of mixture choice experiments is not extensive. Our paper pioneers the use of a simulated annealing (SA) algorithm to construct Bayesian optimal designs for mixture choice experiments. Our SA algorithm not only accepts better solutions, but also has a certain probability of accepting inferior solutions. This approach effectively prevents rapid convergence, enabling broader exploration of the solution space. Although our SA algorithm may start more slowly than the widely used mixture coordinate-exchange method, it generally produces higher-quality mixture choice designs after a reasonable runtime. We demonstrate the superior performance of our SA algorithm through extensive computational experiments and a real-life example.
期刊介绍:
Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines.
Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data.
The journal deals with the following topics:
1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.)
2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered.
3) Development of new software that provides novel tools or truly advances the use of chemometrical methods.
4) Well characterized data sets to test performance for the new methods and software.
The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.